# Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins

## TL;DR

This study highlights the importance of van der Waals and long-range exchange interactions in density functional theory calculations for accurately predicting docking energies between plumbagin and cyclodextrins.

## Contribution

It demonstrates that incorporating GD3 dispersion correction and sufficient long-range exchange enhances DFT prediction reliability for molecular docking energies.

## Key findings

- GD3 dispersion correction improves DFT accuracy
- Long-range exchange is crucial for reliable predictions
- Semi-empirical methods qualitatively reproduce docking stabilization

## Abstract

We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT results revealed that GD3 dispersion force correction significantly improves the reliability of prediction. Also sufficient amount of long-range exchange is important to make it reliable further, agreeing with the previous work on argon dimer. In the semi-empirical methods, PM6 and PM7 qualitatively reproduce the stabilization by docking , yet under- and over-estimating the docking energies by ~10 kcal/mol, respectively.